2,5-dibromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C11H12Br2N4O2S — CID 64511312

IUPAC2,5-dibromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2cc(Br)ccc2Br)n[nH]1
InChIInChI=1S/C11H12Br2N4O2S/c1-7-14-11(16-15-7)6-17(2)20(18,19)10-5-8(12)3-4-9(10)13/h3-5H,6H2,1-2H3,(H,14,15,16)
InChIKeyVGTTVQXBOKZHDA-UHFFFAOYSA-N
MW424.12 g/mol
LogP2.46
Rot. Bonds4

About 2,5-dibromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

2,5-dibromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 64511312) has the molecular formula C11H12Br2N4O2S and a molecular weight of 424.12 g/mol. Its IUPAC name is 2,5-dibromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID64511312
Molecular FormulaC11H12Br2N4O2S
Molecular Weight424.12 g/mol
Exact Mass421.90
IUPAC Name2,5-dibromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2cc(Br)ccc2Br)n[nH]1
InChIInChI=1S/C11H12Br2N4O2S/c1-7-14-11(16-15-7)6-17(2)20(18,19)10-5-8(12)3-4-9(10)13/h3-5H,6H2,1-2H3,(H,14,15,16)
InChIKeyVGTTVQXBOKZHDA-UHFFFAOYSA-N
XLogP2.46
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.12
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 64511312) is 2,5-dibromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cc1nc(CN(C)S(=O)(=O)c2cc(Br)ccc2Br)n[nH]1.
What is the InChIKey of 2,5-dibromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is VGTTVQXBOKZHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N4O2S/c1-7-14-11(16-15-7)6-17(2)20(18,19)10-5-8(12)3-4-9(10)13/h3-5H,6H2,1-2H3,(H,14,15,16).
What are the key properties of 2,5-dibromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
2,5-dibromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 424.12 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 64511312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).